ID: ALA4856553

Max Phase: Preclinical

Molecular Formula: C24H28N2O3

Molecular Weight: 392.50

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc2c(cc1C)-c1oc(CN3CCN4CCCCC4C3)c(C)c1C(=O)C2=O

Standard InChI:  InChI=1S/C24H28N2O3/c1-14-10-18-19(11-15(14)2)24-21(23(28)22(18)27)16(3)20(29-24)13-25-8-9-26-7-5-4-6-17(26)12-25/h10-11,17H,4-9,12-13H2,1-3H3

Standard InChI Key:  AQHXYTAHFRLRSV-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 392.50

Molecular Weight (Monoisotopic): 392.2100

AlogP: 3.92

#Rotatable Bonds: 2

Polar Surface Area: 53.76

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.63

CX LogP: 4.14

CX LogD: 4.07

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.73

Np Likeness Score: -0.24

References

1. Gong Q, Yu Q, Wang N, Hu J, Wang P, Yang F, Li T, You Q, Li X, Zhang X..  (2021)  Application of cation-π interactions in enzyme-substrate binding: Design, synthesis, biological evaluation, and molecular dynamics insights of novel hydrophilic substrates for NQO1.,  221  [PMID:33984806] [10.1016/j.ejmech.2021.113515]

Source

Source(1):

• Scientific Literature